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NOMAD: The FAIR concept for big data-driven materials science

MRS bulletin, 2018-09, Vol.43 (9), p.676-682

2018

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The NOMAD laboratory: from data sharing to artificial intelligence

JPhys materials, 2019-07, Vol.2 (3), p.36001

2019

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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Journal of physics. Condensed matter, 2014-09, Vol.26 (36), p.363202-363202

2014

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Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

Journal of the American Chemical Society, 2017-07, Vol.139 (29), p.9795-9798

2017

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Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation

Nature communications, 2018-06, Vol.9 (1), p.1-7, Article 2353

2018

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Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

MRS bulletin, 2010-06, Vol.35 (6), p.435-442

2010

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Learning physical descriptors for materials science by compressed sensing

New journal of physics, 2017-02, Vol.19 (2), p.23017

2017

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Advancing descriptor search in materials science: feature engineering and selection strategies

New journal of physics, 2022-11, Vol.24 (11), p.113049

2022

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Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

npj computational materials, 2021-10, Vol.7 (1), p.1-8, Article 174

2021

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Bethe-Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

Electronic Structure, 2019-08, Vol.1 (3), p.37001

2019

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Similarity of materials and data-quality assessment by fingerprinting

MRS bulletin, 2022-10, Vol.47 (10), p.991-999

2022

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Density-of-states similarity descriptor for unsupervised learning from materials data

Scientific data, 2022-10, Vol.9 (1), p.646-646, Article 646

2022

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Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Scientific reports, 2017-08, Vol.7 (1), p.7344-10, Article 7344

2017

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Linear optical properties of solids within the full-potential linearized augmented planewave method

Computer physics communications, 2006-07, Vol.175 (1), p.1-14

2006

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Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys

New journal of physics, 2021-07, Vol.23 (7), p.73048

2021

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Vibrational Effects in X‑ray Absorption Spectra of Two-Dimensional Layered Materials

Journal of physical chemistry. C, 2019-04, Vol.123 (15), p.9688-9692

2019

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The Dielectric Constant of Self‐Assembled Monolayers

Advanced functional materials, 2008-12, Vol.18 (24), p.3999-4006

2008

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Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

Advanced materials (Weinheim), 2010-04, Vol.22 (14), p.1635-1639

2010

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A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment

Communications materials, 2022-12, Vol.3 (1), p.1-10, Article 12

2022

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First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures

Journal of applied physics, 2020-10, Vol.128 (14)

2020

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Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

Journal of physical and chemical reference data, 2009-12, Vol.38 (4), p.1013-1092

2009

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Microhartree precision in density functional theory calculations

Physical review. B, 2018-04, Vol.97 (16), Article 161105

2018

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Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Physical review. B, 2018-06, Vol.97 (24), Article 241114

2018

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Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

Acta materialia, 2012, Vol.60 (2), p.748-758

2012

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Relativistic effects on the linear optical properties of Au, Pt, Pb and W

New journal of physics, 2010-10, Vol.12 (10), p.103048

2010

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NOMAD: The FAIR concept for big data-driven materials science

The NOMAD laboratory: from data sharing to artificial intelligence

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

Learning physical descriptors for materials science by compressed sensing

Advancing descriptor search in materials science: feature engineering and selection strategies

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Bethe-Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

Similarity of materials and data-quality assessment by fingerprinting

Density-of-states similarity descriptor for unsupervised learning from materials data

Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Linear optical properties of solids within the full-potential linearized augmented planewave method

Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys

Vibrational Effects in X‑ray Absorption Spectra of Two-Dimensional Layered Materials

The Dielectric Constant of Self‐Assembled Monolayers

Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment

First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures

Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

Microhartree precision in density functional theory calculations

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

Relativistic effects on the linear optical properties of Au, Pt, Pb and W

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